Dataset

Cocaine.noesy

Chemical Information

molecular Image
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
SMILES COC(=O)C1C(OC(=O)C2=CC=CC=C2)CC2CCC1N2C
InChI Key ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Molecular Formula C17H21NO4
Exact Mass 303.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p30.s183.d783
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D783
Version
Author Katrin Steinke, Elena Jose, Hans-Ullrich Siehl, Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-21 14:16:25
Related Molecule
  • methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 300 K

    magnetic field strength : 16.444844184625595 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [10.0013847981732, 10.0018098521283]

    number of data points : 4 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    2826 PubChem
    PD017605 ProbesDrugs
    SCHEMBL21931 SureChEMBL
    10016310 NMRShiftDB
    1231 Brenda
    130061 Brenda
    HMDB0243537 Human Metabolome Database
    86207 BindingDB
    J23.930E Nikkaji
    COCAIN CCDC
    CHEMBL32363 ChEMBL
    The data in this table is sourced from UniChem at EBI.